CID 386027

6-cl,5-me-xaa

Structural Information

Molecular Formula
C16H11ClO4
SMILES
CC1=C(C=CC2=C1OC3=C(C=CC=C3C2=O)CC(=O)O)Cl
InChI
InChI=1S/C16H11ClO4/c1-8-12(17)6-5-11-14(20)10-4-2-3-9(7-13(18)19)16(10)21-15(8)11/h2-6H,7H2,1H3,(H,18,19)
InChIKey
PBBOWRYXEUGBPK-UHFFFAOYSA-N
Compound name
2-(6-chloro-5-methyl-9-oxoxanthen-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.03458 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.04186 161.5
[M+Na]+ 325.02380 174.7
[M-H]- 301.02730 167.9
[M+NH4]+ 320.06840 178.5
[M+K]+ 340.99774 170.1
[M+H-H2O]+ 285.03184 155.8
[M+HCOO]- 347.03278 177.9
[M+CH3COO]- 361.04843 202.4
[M+Na-2H]- 323.00925 168.6
[M]+ 302.03403 169.7
[M]- 302.03513 169.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.